ethyl (2E)-3-(pyrrolidin-1-yl)prop-2-enoate

• ChemBase ID: 302456
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: CCOC(=O)/C=C/N1CCCC1
• Canonical SMILES: CCOC(=O)/C=C/N1CCCC1
• InChI: InChI=1S/C9H15NO2/c1-2-12-9(11)5-8-10-6-3-4-7-10/h5,8H,2-4,6-7H2,1H3/b8-5+
• InChIKey: VFFHLZJSZHWXAJ-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(pyrrolidin-1-yl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(pyrrolidin-1-yl)prop-2-enoate
• Synonyms: Ethyl trans-3-(1-pyrrolidinyl)propenoate; trans-3-(1-Pyrrolidinyl)acrylic acid ethyl ester; Ethyl trans-3-(1-pyrrolidinyl)acrylate; 反式-3-(1-吡咯烷酮)丙烯酸乙酯

Database IDs

• CAS Number: 65651-80-1
• EC Number: 000-000-0
• MDL Number: MFCD01075735
• Beilstein Number: 4399757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.262814
• LogD (pH = 7.4): 1.262815
• Log P: 1.262815
• Molar Refractivity: 48.0546 cm^3
• Polarizability: 18.243229 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43°C
• Boiling Point: 118°C/1mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%